2019/04/07 by Anup Pradhan Sakhya, Sakhya, Anup Pradhan, Kalobaran Maiti +1
Engineering · Materials Science · Physics and Astronomy · #Advanced Materials Characterization Techniques #FOS: Physical sciences #Magnetic Properties of Alloys #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.1904.03594
openalex publication_date 2019/04/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We studied the electronic structure of SmB6 employing density functional\ntheory (DFT) using different exchange potentials, spin-orbit coupling (SOC) and\nelectron correlation (U = correlation strength). All the calculations carried\nout in this study converge to metallic ground state indicating bulk metallicity\nin SmB6, which is in line with the low temperature anomalies observed in this\nsystem. We show that while spin-orbit coupling and electron correlation is\nimportant to capture the ground state properties, generalized gradient\napproximation provides the best description of the Sm 4f multiplets observed in\nangle-resolved photoemission spectroscopy (ARPES) data. The Fermi surface plots\nexhibit electron and hole pockets having dominant Sm 4f character; the\nobservation of these Fermi surfaces is consistent with the recent quantum\noscillation measurements. In addition to primarily Sm 4f contributions observed\nat the Fermi level, we discover significantly large contribution from B 2p\nstates compared to weak Sm 5d contributions. This suggests important role of B\n2p - Sm 4f hybridization in the exotic physics of this system.\n